source: src/Fragmentation/Graph.hpp@ 03abd0

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 03abd0 was bfbd4a, checked in by Frederik Heber <heber@…>, 13 years ago

Storing KeySet file with global ids now.

  • We now parse in key set file in FragmentationAction::performCall().
  • new function Graph::getLocalGraph() which sorts out all keysets local to a given molecule.
  • this local graph is passed on to Fragmentation::FragmentMolecule().
  • Fragmentation::AssignKeySetsToFragment() now has const Graph ref as param.
  • Property mode set to 100644
File size: 956 bytes
RevLine 
[dadc74]1/*
2 * Graph.hpp
3 *
4 * Created on: Oct 20, 2011
5 * Author: heber
6 */
7
8#ifndef FRAGMENTATION_GRAPH_HPP_
9#define FRAGMENTATION_GRAPH_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <map>
[75363b]17#include <string>
[dadc74]18
19#include "Fragmentation/KeySet.hpp"
20
21typedef std::pair<int, double> NumberValuePair;
22typedef std::pair<KeySet, NumberValuePair> GraphPair;
23
[730d7a]24class AdaptivityMap;
[bfbd4a]25class molecule;
[730d7a]26
[dadc74]27class Graph : public std::map <KeySet, NumberValuePair >
28{
29public:
30 Graph();
31 ~Graph();
32
[b4f72c]33 void InsertGraph(const Graph &graph, int &counter);
[75363b]34
[e71325]35 bool ParseKeySetFile(const std::string &path);
36 bool StoreKeySetFile(const std::string &path) const;
[75363b]37 bool ParseTEFactorsFile(char *path);
[ca8bea]38 bool StoreTEFactorsFile(char *path) const;
[75363b]39
[bfbd4a]40 Graph getLocalGraph(const molecule* mol) const;
41
[730d7a]42 AdaptivityMap * GraphToAdaptivityMap() const;
[dadc74]43};
44
45typedef std::pair<Graph::iterator, bool> GraphTestPair;
46
47#endif /* FRAGMENTATION_GRAPH_HPP_ */
Note: See TracBrowser for help on using the repository browser.